CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186012_m1_p0 (2527828)

Formula C₂₃H₃₅N₃O

MW 369.55

InChIKey RKZAJWGGSJTOBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.08

logP 6.7149

PSA 64.94

MR 112.75

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.29407

PM7_Total_Energy_ev -4151.04993

PM7_Electronic_Energy_ev -33325.69081

PM7_Dipole_Debye 3.00614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 461.15

PM7_COSMO_Volue_cubic_ang 495.32

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 2.900806424900057

OPENEYE_Name (1~{S},3~{R})-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentanamine

SMILES c1cc(ccc1c2nc(on2)C3CCC(C3)N)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@@H]1CC[C@@H](C1)N

InChI 1/C23H35N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)22-25-23(27-26-22)20-15-16-21(24)17-20/h11-14,20-21H,2-10,15-17,24H2,1H3

InChI_3D 1S/C23H35N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)22-25-23(27-26-22)20-15-16-21(24)17-20/h11-14,20-21H,2-10,15-17,24H2,1H3/t20-,21+/m1/s1

AuxInfo 1/0/N:14,16,18,20,22,23,21,19,17,15,3,4,1,2,9,10,11,6,5,12,13,7,8,26,24,25,27/E:(11,12)(13,14)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s8s9s11;s10s11;;s6;s14;s15;s16;s17;s18;s19;s20;s21s22;s7d8;d7;s13;s8s25;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;/rC:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-3.9686,1.5975,0;-4.1782,2.5767,0;-2.565,2.4099,0;-2.9726,1.4919,0;-3.3116,3.0756,0;7.6346,-10.5349,0;2.3533,-3.2473,0;7.0478,-9.7251,0;2.9401,-4.057,0;6.461,-8.9154,0;3.527,-4.8668,0;5.8742,-8.1057,0;4.1138,-5.6765,0;5.2874,-7.296,0;4.7006,-6.4862,0;-1.0015,0,0;.3118,.9518,0;-4.3413,4.4906,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-3.9687,1.0975,0;-4.4659,1.5449,0;-4.6537,2.4219,0;-4.3814,3.0335,0;-2.2725,2.8155,0;-2.1314,2.1609,0;-3.0766,1.0028,0;-2.9409,3.4112,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;1.9485,-3.5407,0;2.7582,-2.9539,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;6.8659,-8.622,0;6.0561,-9.2088,0;3.1221,-5.1602,0;3.9318,-4.5734,0;6.2791,-7.8123,0;5.4693,-8.3991,0;3.7089,-5.9699,0;4.5186,-5.3831,0;5.6922,-7.0025,0;4.8825,-7.5894,0;4.2957,-6.7796,0;5.1054,-6.1928,0;-4.8385,4.4379,0;-4.1383,4.9475,0;

Duplicates CHEMBL5186012_m1_p0;CHEMBL5222067_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p0.sdf

Formula	C₂₃H₃₅N₃O
MW	369.55
InChIKey	RKZAJWGGSJTOBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.08
logP	6.7149
PSA	64.94
MR	112.75
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.29407
PM7_Total_Energy_ev	-4151.04993
PM7_Electronic_Energy_ev	-33325.69081
PM7_Dipole_Debye	3.00614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	461.15
PM7_COSMO_Volue_cubic_ang	495.32
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	2.900806424900057
OPENEYE_Name	(1~{S},3~{R})-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentanamine
SMILES	c1cc(ccc1c2nc(on2)C3CCC(C3)N)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@@H]1CC[C@@H](C1)N
InChI	1/C23H35N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)22-25-23(27-26-22)20-15-16-21(24)17-20/h11-14,20-21H,2-10,15-17,24H2,1H3
InChI_3D	1S/C23H35N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)22-25-23(27-26-22)20-15-16-21(24)17-20/h11-14,20-21H,2-10,15-17,24H2,1H3/t20-,21+/m1/s1
AuxInfo	1/0/N:14,16,18,20,22,23,21,19,17,15,3,4,1,2,9,10,11,6,5,12,13,7,8,26,24,25,27/E:(11,12)(13,14)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s8s9s11;s10s11;;s6;s14;s15;s16;s17;s18;s19;s20;s21s22;s7d8;d7;s13;s8s25;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;/rC:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-3.9686,1.5975,0;-4.1782,2.5767,0;-2.565,2.4099,0;-2.9726,1.4919,0;-3.3116,3.0756,0;7.6346,-10.5349,0;2.3533,-3.2473,0;7.0478,-9.7251,0;2.9401,-4.057,0;6.461,-8.9154,0;3.527,-4.8668,0;5.8742,-8.1057,0;4.1138,-5.6765,0;5.2874,-7.296,0;4.7006,-6.4862,0;-1.0015,0,0;.3118,.9518,0;-4.3413,4.4906,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-3.9687,1.0975,0;-4.4659,1.5449,0;-4.6537,2.4219,0;-4.3814,3.0335,0;-2.2725,2.8155,0;-2.1314,2.1609,0;-3.0766,1.0028,0;-2.9409,3.4112,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;1.9485,-3.5407,0;2.7582,-2.9539,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;6.8659,-8.622,0;6.0561,-9.2088,0;3.1221,-5.1602,0;3.9318,-4.5734,0;6.2791,-7.8123,0;5.4693,-8.3991,0;3.7089,-5.9699,0;4.5186,-5.3831,0;5.6922,-7.0025,0;4.8825,-7.5894,0;4.2957,-6.7796,0;5.1054,-6.1928,0;-4.8385,4.4379,0;-4.1383,4.9475,0;
Duplicates	CHEMBL5186012_m1_p0;CHEMBL5222067_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p0.sdf